1,5-DIMETHYL-1-VINYL-4-HEXENYLACETATE
linalyl acetate
CAS: 115-95-7
Molecular Formula: C12H20O2
1,5-DIMETHYL-1-VINYL-4-HEXENYLACETATE - Names and Identifiers
| Name | linalyl acetate |
| Synonyms | FEMA 2636 LAVANDEX(R) linalolacetate LINALYL ACETATE linalyl acetate Linallyl acetate LICAREOL ACETATE LINALOOL ACETATE LINALYL ACETATE EX-BOIS DE ROSE 1,5-DIMETHYL-1-VINYL-4-HEXENYLACETATE 1-ethenyl-1,5-dimethylhex-4-en-1-yl acetate (3R)-3,7-dimethylocta-1,6-dien-3-yl acetate (1S)-1-ethenyl-1,5-dimethylhex-4-en-1-yl acetate |
| CAS | 115-95-7 |
| EINECS | 204-116-4 |
| InChI | InChI=1/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m1/s1 |
| InChIKey | UWKAYLJWKGQEPM-LBPRGKRZSA-N |
1,5-DIMETHYL-1-VINYL-4-HEXENYLACETATE - Physico-chemical Properties
| Molecular Formula | C12H20O2 |
| Molar Mass | 196.29 |
| Density | 0.901g/mLat 25°C(lit.) |
| Melting Point | 85°C |
| Boling Point | 220°C(lit.) |
| Flash Point | 194°F |
| JECFA Number | 359 |
| Water Solubility | 499.8mg/L(25 ºC) |
| Solubility | Soluble in ethanol, ether, diethyl phthalate, benzyl benzoate, non-volatile oil and mineral oil, slightly soluble in propylene glycol, insoluble in water and glycerin. |
| Vapor Presure | 0.1 mm Hg ( 20 °C) |
| Vapor Density | 6.8 (vs air) |
| Appearance | Transparent colorless liquid |
| Color | Clear colorless |
| Merck | 14,5496 |
| BRN | 1724500 |
| Storage Condition | -20°C |
| Sensitive | Keep away from kindling and heat source. Protect from direct sunlight. Keep container sealed. |
| Refractive Index | n20/D 1.453(lit.) |
| MDL | MFCD00008907 |
| Physical and Chemical Properties | Colorless liquid. Boiling point 220 ℃, relative density 0.900-0.914, refractive index 1.4510-1.4580, flash point 90 ℃, soluble in 3-4 volume of 70% ethanol and oil, acid value <2.0, with fragrance with sweet aroma, like Orange Leaf, in addition to terpene bergamot and pear breath, there is also a lavender-like fragrance, the aroma is more transparent, but not long-lasting, its taste is sweet fruit aroma. |
| Use | For the preparation of premium perfume and toilet water flavor |
1,5-DIMETHYL-1-VINYL-4-HEXENYLACETATE - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | R36/37/38 - Irritating to eyes, respiratory system and skin. R38 - Irritating to the skin |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. S37 - Wear suitable gloves. S24/25 - Avoid contact with skin and eyes. |
| UN IDs | NA 1993 / PGIII |
| WGK Germany | 1 |
| RTECS | RG5910000 |
| HS Code | 29153900 |
| Toxicity | LD50 orally in Rabbit: 13934 mg/kg |
1,5-DIMETHYL-1-VINYL-4-HEXENYLACETATE - Upstream Downstream Industry
| Raw Materials | Acetic acid Linalool Potassium carbonate |
1,5-DIMETHYL-1-VINYL-4-HEXENYLACETATE - Reference
| Reference Show more | 1. [IF=4.35] Yao Ma et al."Volatile Oil Profile of Prickly Ash (Zanthoxylum) Pericarps from Different Locations in China."Foods. 2021 Oct;10(10):2386 |
1,5-DIMETHYL-1-VINYL-4-HEXENYLACETATE - Nature
Open Data Verified Data
colorless transparent liquid with an aroma similar to lavender and orange leaves. Soluble in ethanol and other organic solvents, slightly soluble in water.
Last Update：2024-01-02 23:10:35
1,5-DIMETHYL-1-VINYL-4-HEXENYLACETATE - Preparation Method
Open Data Verified Data
The product was obtained by reacting acetic anhydride with linalool, washing and drying.
Last Update：2022-01-01 10:07:06
1,5-DIMETHYL-1-VINYL-4-HEXENYLACETATE - Introduction
At room temperature, it emits flower fragrance and orange-like aroma, which is soluble in all conventional organic solvents and slightly soluble in water.
Last Update：2022-10-16 17:12:22
1,5-DIMETHYL-1-VINYL-4-HEXENYLACETATE - Use
Open Data Verified Data
linalyl acetate is a kind of edible flavor that is allowed to be used in China. It can be used to prepare pineapple, citrus, peach and other fruit flavor, and the dosage is according to the needs of normal production. 13mg/kg in chewing gum; 11 mg/kg in candy; 8.9 mg;kg in baked goods; 3.8 mg/kg in cold drinks.
Last Update：2022-01-01 10:07:07
1,5-DIMETHYL-1-VINYL-4-HEXENYLACETATE - Reference Information
| FEMA | 2636 | LINALYL ACETATE |
| LogP | 3.9 at 25℃ |
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| content analysis | refers to the determination of total ester content. Accurately weigh about 1g of sample, and then determine according to method 1 in ester determination method (OT-18). The equivalent factor (e) in the calculation is 98.15. In addition, for natural products, the capacity of 0.5mol.L potassium hydroxide ethanol solution consumed in the sample determination shall be subtracted from the acid value consumption (not deducted for the finished product). Or by gas chromatography (GT_10-4) with non-polar column method. |
| toxicity | ADI 0~0.5 mg/kg(FA(1)/WH0,1994). GRAS(FDA,§ 182.60,2000). LD50 14550 mg/kg (rat, oral). |
| usage limit | FEMA(mg/kg): soft drink 1.9; Cold drink 3.8; Candy 11; Baked food 8.9; Pudding 3.8; Gum candy 13. |
| use | exists in many natural essential oils. It is suitable for perfume, head water, cosmetics and soap. It is an important raw material for preparing bergamot, orange leaf, lavender, miscellaneous lavender and other fragrances. It is also one of the base spices for preparing jasmine, orange blossom and other fragrances. Used for sweet and fresh floral types such as ylang ylang, etc. as a coordination modifier to increase the fragrance of the fruit. It can also be used in small amounts in edible flavors. linalyl acetate is a edible spice temporarily allowed to be used in China's regulations. it can be used to prepare fruit flavor flavors such as pineapple, currant, citrus, peach, etc. the dosage is according to the normal production needs. Generally 13 mg/kg in chewing gum; 11 mg/kg in candy; 8.9 mg/kg in baked goods; The dosage of cold drinks is 3.8 mg/kg. GB 2760-1996 stipulates that it is temporarily allowed to use edible spices. It is mainly used to prepare citrus, apricot, pear, peach, plum, goose berry and other flavors. This product has a beautiful and elegant bergamot-like aroma, and is the main ingredient of jasmine, ylang-ylang, osmanthus, lilac and other flavors. It can also be used in many other floral and non-floral flavors, such as cologne, fragrance, rose musk, etc. Artificial lavender oil, orange leaf oil and bergamot oil can also be prepared. Its chemical properties are stable and do not change color. It is often used in medium and high-grade fragrance products and soap flavors. used to make high-grade perfume and toilet essence |
| production method | linalyl acetate exists in natural bergamot, lavender, salvia miltiorrhiza and essential oils. In addition, it is also found in cocoa, celery, grapes, peaches, and kelp. Industrial production is to add linalool to the mixture of acetic anhydride and phosphoric acid (phosphoric acid and acetic anhydride form a composite catalyst), and carry out esterification reaction at a lower temperature. After the esterification reaction, wash with water, then wash with salt water to neutral, add anhydrous sodium carbonate to dry and carry out decompression fractionation. The obtained product has the highest ester content (≥ 95%) and pure aroma. Linalool can also be added to solvent-diluted acetic anhydride and anhydrous sodium acetate for esterification. Linalool can also be added to the solvent to dilute to neutral, and anhydrous sodium carbonate can be added to dry for decompression. The product has a beautiful and elegant bergamot-like aroma, which is jasmine, ylang-ylang, osmanthus, lilac, etc. The main ingredient of fragrance essence. It can also be used in many other floral and non-floral flavors, such as cologne, fragrance, rose musk, etc. Artificial lavender oil, orange leaf oil and bergamot oil can also be prepared. Its chemical properties are stable and do not change color. It is often used in medium and high-grade fragrance products and soap flavors. The synthetic product is synthesized from linalool and acetic anhydride. Under the catalysis of acetic acid and phosphoric acid, the reaction temperature is less than 40 ℃, and after the vinegar is complete, the reaction temperature is placed at room temperature for 12h, and the oil layer is neutralized, washed and fractionated twice. It is obtained by the addition reaction of linalool and ketene with the participation of toluenesulfonic acid. Natural products are separated from essential oils such as bergamot. linalyl acetate exists in natural bergamot, orange leaves, orange blossom, lavender, camphor and other essential oils, so linalyl acetate can be separated from natural essential oils by decompression fractionation. But in industry, it is generally prepared by the reaction of acetic anhydride and linalool. In the mixture of acetic anhydride and phosphoric acid, linalool (phosphoric acid and acetic anhydride form a composite catalyst) is added, and the reaction can be carried out at a lower temperature. After the esterification, wash with water and saturated salt water until neutral. After adding anhydrous sodium carbonate for dehydration and drying, the product is fractionated under reduced pressure with purity> 95%. |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 02:00:06
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Raw Materials for 1,5-DIMETHYL-1-VINYL-4-HEXENYLACETATE